121709-66-8 (b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-11-氧代-30-诺罗烷-12-烯-3-基2-O-D-apio-b-D-呋喃糖基-(9CI),b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-D-apio-b-D-furanosyl- (9CI))

CAS号:
121709-66-8
中文名称:
b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-11-氧代-30-诺罗烷-12-烯-3-基2-O-D-apio-b-D-呋喃糖基-(9CI)
英文名称:
b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-D-apio-b-D-furanosyl- (9CI)
分子式:
C41H62O14
分子量:
778.922594547272

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-11-氧代-30-诺罗烷-12-烯-3-基2-O-D-apio-b-D-呋喃糖基-(9CI)(121709-66-8)名称与标识符

名称

英文别名:
b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-D-apio-b-D-furanosyl- (9CI);6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic ac;apioglycyrrhizin;b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-D-apio-b-...;(3beta)-30-hydroxy-11,30-dioxoolean-12-en-3-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranosiduronic acid;29-hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]hexopyranosiduronic acid;3-O-(beta-D-Apiofuranosyl(1-2)-beta-D-glucuronopyranosyl)glycyrrhetic acid;(20S)-3β-[(2-O-D-Apio-β-D-furanosyl-α-D-glucopyranuronosyl)oxy]-11-oxoolean-12-en-30-oic acid;6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;DTXSID70923939;29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosiduronic acid;121709-66-8;

标识符

InChIKey:
RETHOWGCGNZYSL-UHFFFAOYSA-N
Inchi:
1S/C41H62O14/c1-35(2)23-8-11-40(7)29(22(43)16-20-21-17-37(4,34(49)50)13-12-36(21,3)14-15-39(20,40)6)38(23,5)10-9-24(35)53-32-28(26(45)25(44)27(54-32)31(47)48)55-33-30(46)41(51,18-42)19-52-33/h16,21,23-30,32-33,42,44-46,51H,8-15,17-19H2,1-7H3,(H,47,48)(H,49,50)
SMILES:
O(C1C(C(C(C(C(=O)O)O1)O)O)OC1C(C(CO)(CO1)O)O)C1CCC2(C)C(CCC3(C)C4(C)CCC5(C)CCC(C(=O)O)(C)CC5C4=CC(C32)=O)C1(C)C

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-11-氧代-30-诺罗烷-12-烯-3-基2-O-D-apio-b-D-呋喃糖基-(9CI)(121709-66-8)物化性质

实验特性

  • 折射率 : 1.612
  • 沸点 : 919.1°Cat760mmHg
  • 闪点 : 274°C
  • 颜色与性状 : Solid powder
  • 密度 : 1.38

计算特性

  • 精确分子量 : 778.413957
  • 氢键供体数量 : 7
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 7
  • 同位素质量 : 778.413957
  • 重原子数量 : 55
  • 复杂度 : 1610
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 17
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.9
  • 拓扑分子极性表面积 : 230

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-11-氧代-30-诺罗烷-12-烯-3-基2-O-D-apio-b-D-呋喃糖基-(9CI)(121709-66-8)安全信息

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-11-氧代-30-诺罗烷-12-烯-3-基2-O-D-apio-b-D-呋喃糖基-(9CI)(121709-66-8)参考资料

Reaxys RN:
PubChem CID: